GENERAL INFO

Title: 000125805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 3 O 7 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1634.60281652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5622 0.8490 -1.4726 3.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4864 -157.3696 -158.8993 1.5111 -27.8146 -0.6513

JOB |

Energies

Energy Value Units
SCF Done: -1634.60259640 Eh
Zero-point correction 0.376223 Eh
Thermal correction to Energy 0.404308 Eh
Thermal correction to Enthalpy 0.405252 Eh
Thermal correction to Gibbs Free Energy 0.313494 Eh
Sum of electronic and zero-point Energies -1634.226373 Eh
Sum of electronic and thermal Energies -1634.198288 Eh
Sum of electronic and thermal Enthalpies -1634.197344 Eh
Sum of electronic and thermal Free Energies -1634.289102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5119 1.3928 -1.1438 3.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6413 -156.5844 -161.1937 6.4096 -26.6272 -1.9172

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